S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate

C13H16Cl2OS — CID 130460399

IUPACS-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate
SMILESCC(C)CCCSC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2OS/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPAUKAZIYIHYDLO-UHFFFAOYSA-N
MW291.24 g/mol
LogP5.30
Rot. Bonds5

About S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate

S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate (PubChem CID 130460399) has the molecular formula C13H16Cl2OS and a molecular weight of 291.24 g/mol. Its IUPAC name is S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate
PubChem CID130460399
Molecular FormulaC13H16Cl2OS
Molecular Weight291.24 g/mol
Exact Mass290.03
IUPAC NameS-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate
SMILESCC(C)CCCSC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2OS/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyPAUKAZIYIHYDLO-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.24
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2,4-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305887
1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100517
2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224
1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
CID 107996604
2,4-dichloro-N-(5-chloro-4-methylpentyl)benzamide
CID 106157104
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
(2,4-dichlorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43625036
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
2-(2,4-dichlorophenoxy)-N-(6-methylheptan-2-yl)propanamide
CID 3347713

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate?
The IUPAC name of S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate (CID 130460399) is S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate.
What is the SMILES notation for S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate?
The canonical SMILES for S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate is CC(C)CCCSC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate?
The InChIKey is PAUKAZIYIHYDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate?
S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate has a molecular weight of 291.24 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate is sourced from PubChem (CID 130460399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).